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1Academic Journal
المؤلفون: Davide Mitoli, Jefferson Maul, Alessandro Erba
مصطلحات موضوعية: Biophysics, Medicine, Neuroscience, Physiology, Inorganic Chemistry, Space Science, Biological Sciences not elsewhere classified, Mathematical Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, thus fully accounted, potential energy surface, including band shifts, fundamental mechanistic differences, density functional theory, vibrational configuration interaction, berry phase approach, 2 , principles anharmonic infrared, nuclear quantum effects, computed analytically via, raman vibrational spectra, order fermi resonance, vibrational spectra, order fermi, fermi resonance, anharmonic infrared, vibrational self, nuclear equation, computed numerically
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2
المؤلفون: Davide Mitoli, Jefferson Maul, Alessandro Erba
المصدر: Crystal Growth & Design. 23:3671-3680
مصطلحات موضوعية: Condensed Matter - Materials Science, Materials Science (cond-mat.mtrl-sci), FOS: Physical sciences, General Materials Science, General Chemistry, Condensed Matter Physics
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3Academic Journal
المؤلفون: Alessandro Erba, Matteo Ferrabone, Philippe Carbonniere, Michel Rérat, Roberto Dovesi, Jefferson Maul
مصطلحات موضوعية: Energy Research, Physical and Theoretical Chemistry, Computer Science Applications
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4Academic Journal
المؤلفون: Alessandro Erba, Jefferson Maul, Roberto Dovesi, Michel Rérat, Matteo Ferrabone, Philippe Carbonniere
مصطلحات موضوعية: Energy Research, Physical and Theoretical Chemistry, Computer Science Applications
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5
المصدر: Journal of chemical theory and computation. 18(7)
مصطلحات موضوعية: Models, Molecular, Motion, Ice, Physical and Theoretical Chemistry, Protons, Vibration, Computer Science Applications
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6
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7
المصدر: The journal of physical chemistry letters, vol 11, iss 20
The Journal of Physical Chemistry Lettersمصطلحات موضوعية: Materials science, Letter, Thermodynamics, chemistry.chemical_element, 02 engineering and technology, Atmospheric temperature range, 010402 general chemistry, 021001 nanoscience & nanotechnology, 01 natural sciences, Copper, Thermal expansion, 0104 chemical sciences, Moduli, Crystal, Thermoelastic damping, chemistry, Thermal, Physical Sciences, Chemical Sciences, General Materials Science, Physical and Theoretical Chemistry, 0210 nano-technology, Elastic modulus
وصف الملف: application/pdf
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8
المؤلفون: Brendan J. Kennedy, Ieda M. G. Santos, Elson Longo, Richard Landers, Anderson R. Albuquerque, Thiago M. Duarte, Julio R. Sambrano, Marcia R. S. Silva, Jefferson Maul, Laís Chantelle, André L. Menezes de Oliveira, Maximo Siu-Li
المساهمون: Univ Fed Paraiba, Univ Sydney, Univ Torino, Univ Fed Rio Grande do Norte, Universidade Estadual Paulista (Unesp), Universidade Estadual de Campinas (UNICAMP), Universidade de São Paulo (USP)
المصدر: Web of Science
Repositório Institucional da UNESP
Universidade Estadual Paulista (UNESP)
instacron:UNESP
Repositório Institucional da USP (Biblioteca Digital da Produção Intelectual)
Universidade de São Paulo (USP)
instacron:USPمصطلحات موضوعية: Lanthanide, 010405 organic chemistry, Chemistry, Doping, FILMES FINOS, 010402 general chemistry, 01 natural sciences, XANES, 0104 chemical sciences, Ion, Inorganic Chemistry, Photoexcitation, Photocatalysis, Physical chemistry, Orthorhombic crystal system, Physical and Theoretical Chemistry, Photodegradation
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9
المؤلفون: Laís, Chantelle, André L, Menezes de Oliveira, Brendan J, Kennedy, Jefferson, Maul, Márcia R S, da Silva, Thiago M, Duarte, Anderson R, Albuquerque, Julio R, Sambrano, Richard, Landers, Máximo, Siu-Li, Elson, Longo, Iêda M G, Dos Santos
المصدر: Inorganic chemistry. 59(11)
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10
المؤلفون: Peter A. Banks, Michael T. Ruggiero, Alessandro Erba, Adam C. Whalley, Jefferson Maul, Mark T. Mancini
مصطلحات موضوعية: Organic electronics, Materials science, Intermolecular force, 02 engineering and technology, General Chemistry, 010402 general chemistry, 021001 nanoscience & nanotechnology, 01 natural sciences, Flexible electronics, 0104 chemical sciences, Terahertz spectroscopy and technology, Organic semiconductor, chemistry.chemical_compound, Thermoelastic damping, chemistry, Chemical physics, Materials Chemistry, Density functional theory, 0210 nano-technology, Rubrene, Quantum
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11
المؤلفون: Francesco Silvio Gentile, Alexander Platonenko, Fabien Pascale, Eugene A. Kotomin, Roberto Dovesi, Jefferson Maul
المساهمون: Solid State Physics Institute, University of Latvia, University of Latvia (LU), Università degli studi di Torino (UNITO), Nanostructured Interfaces and Surfaces Centre (NIS ), Laboratoire de Physique et Chimie Théoriques (LPCT), Institut de Chimie du CNRS (INC)-Université de Lorraine (UL)-Centre National de la Recherche Scientifique (CNRS)
المصدر: Materials Today Communications
Materials Today Communications, Elsevier, 2019, 21, pp.100616. ⟨10.1016/j.mtcomm.2019.100616⟩مصطلحات موضوعية: Silicon, Materials science, CRYSTAL code, chemistry.chemical_element, Infrared spectroscopy, 02 engineering and technology, Electron, 010402 general chemistry, 01 natural sciences, Molecular physics, symbols.namesake, Atom, Materials Chemistry, NATURAL SCIENCES:Physics [Research Subject Categories], General Materials Science, Point defects, Basis set, ComputingMilieux_MISCELLANEOUS, Nitrogen defects, Infrared spectra, 021001 nanoscience & nanotechnology, 0104 chemical sciences, Hybrid functional, [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, Unpaired electron, chemistry, Mechanics of Materials, symbols, Raman spectra, 0210 nano-technology, Raman spectroscopy
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12
مصطلحات موضوعية: Bulk modulus, Phase transition, Materials science, Condensed matter physics, Negative thermal expansion, Phonon, Phase (matter), Density functional theory, Quasi-harmonic approximation, Anisotropy
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13
المؤلفون: Michael T. Ruggiero, Jefferson Maul, Alessandro Erba, Matthew R. Ryder
مصطلحات موضوعية: Materials science, Chemical engineering, Anisotropy, Zeolitic imidazolate framework
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14
المؤلفون: Jefferson Maul, Giuseppe Spoto, Lorenzo Mino, Alessandro Erba
مصطلحات موضوعية: Materials science, Anharmonicity, General Physics and Astronomy, Infrared spectroscopy, Primitive cell, 02 engineering and technology, 010402 general chemistry, 021001 nanoscience & nanotechnology, Polarization (waves), 01 natural sciences, Molecular physics, 0104 chemical sciences, Phase (matter), Monolayer, Molecule, Physical and Theoretical Chemistry, 0210 nano-technology, Spectroscopy
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15
المؤلفون: Qi Li, Jefferson Maul, Wei Zhang, Daniel M. Mittleman, J. A. Zeitler, Alessandro Erba, Michael T. Ruggiero
المصدر: 2018 43rd International Conference on Infrared, Millimeter, and Terahertz Waves (IRMMW-THz).
مصطلحات موضوعية: Materials science, Terahertz radiation, Nanotechnology, Metal-organic framework, 02 engineering and technology, 010402 general chemistry, 021001 nanoscience & nanotechnology, 0210 nano-technology, Porous medium, Terahertz time-domain spectroscopy, Spectroscopy, 01 natural sciences, 0104 chemical sciences
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16
المؤلفون: Jefferson, Maul, Iêda Maria Garcia, Dos Santos, Julio Ricardo, Sambrano, Silvia, Casassa, Alessandro, Erba
المصدر: Physical chemistry chemical physics : PCCP. 20(32)
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17
المؤلفون: Alessandro Erba, Bartolomeo Civalleri, Jefferson Maul
المصدر: Chemical Communications. 52:1820-1823
مصطلحات موضوعية: Materials Chemistry2506 Metals and Alloys, Phonon, Ab initio, Nanotechnology, 02 engineering and technology, 010402 general chemistry, 01 natural sciences, Molecular physics, Catalysis, Thermal expansion, Coatings and Films, Crystal, Ab initio quantum chemistry methods, Dispersion (optics), Electronic, Materials Chemistry, Urea, Chemistry (all), Ceramics and Composites, Electronic, Optical and Magnetic Materials, Surfaces, Coatings and Films, 2506, Optical and Magnetic Materials, Anisotropy, Chemistry, Metals and Alloys, General Chemistry, 021001 nanoscience & nanotechnology, 0104 chemical sciences, Surfaces, Harmonic, Crystallization, 0210 nano-technology
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18
مصطلحات موضوعية: Physics and Astronomy (all), Physical and Theoretical Chemistry, Materials science, Condensed matter physics, Doping, General Physics and Astronomy, 02 engineering and technology, 010402 general chemistry, 021001 nanoscience & nanotechnology, 01 natural sciences, 0104 chemical sciences, Condensed Matter::Materials Science, Condensed Matter::Superconductivity, Vacancy defect, Atom, Physics::Atomic and Molecular Clusters, Condensed Matter::Strongly Correlated Electrons, Density functional theory, Orthorhombic crystal system, 0210 nano-technology, Valence electron, Electronic band structure, Perovskite (structure)
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19
المؤلفون: Bernard Kirtman, Fabien Pascale, Michel Rérat, Roberto Dovesi, Jefferson Maul, Lorenzo Maschio
المساهمون: Università degli studi di Torino (UNITO), University of California [Santa Barbara] (UCSB), University of California, Laboratoire de Physique et Chimie Théoriques (LPCT), Institut de Chimie du CNRS (INC)-Université de Lorraine (UL)-Centre National de la Recherche Scientifique (CNRS), Institut des sciences analytiques et de physico-chimie pour l'environnement et les materiaux (IPREM), Université de Pau et des Pays de l'Adour (UPPA)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)
المصدر: Journal of Physical Chemistry C
Journal of Physical Chemistry C, American Chemical Society, 2019, 123, 13, pp.8336-8346. ⟨10.1021/acs.jpcc.8b08902⟩مصطلحات موضوعية: Gaussian, Wannier functions, Kohn–Sham equations, 02 engineering and technology, 010402 general chemistry, 01 natural sciences, symbols.namesake, Quantum mechanics, Infrared intensity, Numerical accuracy, Atomic coordinate, Improving efficiency, Physical and Theoretical Chemistry, Basis set, Physics, Wannier function, Dipole moment, 021001 nanoscience & nanotechnology, 0104 chemical sciences, Surfaces, Coatings and Films, Electronic, Optical and Magnetic Materials, Moment (mathematics), [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, Dipole, Reciprocal lattice, General Energy, Geometric phase, Kohn Sham methods, symbols, Crystalline systems, 0210 nano-technology, Computational parameters
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20
المؤلفون: Alessandro Erba, Jefferson Maul, Roberto Dovesi, Raffaella Demichelis
المصدر: Physical Chemistry Chemical Physics. 17:11670-11677
مصطلحات موضوعية: Bulk modulus, Physical and Theoretical Chemistry, Physics and Astronomy (all), Chemistry, Ab initio, General Physics and Astronomy, Thermodynamics, Atmospheric temperature range, Thermal expansion, Melting point, Physical chemistry, Density functional theory, Material properties, Basis set